[(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate

C18H30O5 — CID 11313400

IUPAC[(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCC(=O)[C@@]1(O)C(OC(C)=O)C=C[C@H]1O
InChIInChI=1S/C18H30O5/c1-3-4-5-6-7-8-9-10-11-15(20)18(22)16(21)12-13-17(18)23-14(2)19/h12-13,16-17,21-22H,3-11H2,1-2H3/t16-,17?,18+/m1/s1
InChIKeyCILVORWQHUXLRE-BLAYRMRBSA-N
MW326.43 g/mol
LogP2.68
Rot. Bonds11

About [(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate

[(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate (PubChem CID 11313400) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is [(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate
PubChem CID11313400
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name[(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCC(=O)[C@@]1(O)C(OC(C)=O)C=C[C@H]1O
InChIInChI=1S/C18H30O5/c1-3-4-5-6-7-8-9-10-11-15(20)18(22)16(21)12-13-17(18)23-14(2)19/h12-13,16-17,21-22H,3-11H2,1-2H3/t16-,17?,18+/m1/s1
InChIKeyCILVORWQHUXLRE-BLAYRMRBSA-N
XLogP2.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate?
The IUPAC name of [(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate (CID 11313400) is [(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate is CCCCCCCCCCC(=O)[C@@]1(O)C(OC(C)=O)C=C[C@H]1O.
What is the InChIKey of [(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate?
The InChIKey is CILVORWQHUXLRE-BLAYRMRBSA-N. The full InChI is InChI=1S/C18H30O5/c1-3-4-5-6-7-8-9-10-11-15(20)18(22)16(21)12-13-17(18)23-14(2)19/h12-13,16-17,21-22H,3-11H2,1-2H3/t16-,17?,18+/m1/s1.
What are the key properties of [(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate?
[(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate has a molecular weight of 326.43 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 11313400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).